4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid

C16H22N4O3S2 — CID 28916363

IUPAC4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
SMILESCCCSCc1nnc(SCCCOc2ccc(C(=O)O)cc2)n1N
InChIInChI=1S/C16H22N4O3S2/c1-2-9-24-11-14-18-19-16(20(14)17)25-10-3-8-23-13-6-4-12(5-7-13)15(21)22/h4-7H,2-3,8-11,17H2,1H3,(H,21,22)
InChIKeyITFTUMMWERNOBB-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.89
Rot. Bonds11

About 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid

4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid (PubChem CID 28916363) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
PubChem CID28916363
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
SMILESCCCSCc1nnc(SCCCOc2ccc(C(=O)O)cc2)n1N
InChIInChI=1S/C16H22N4O3S2/c1-2-9-24-11-14-18-19-16(20(14)17)25-10-3-8-23-13-6-4-12(5-7-13)15(21)22/h4-7H,2-3,8-11,17H2,1H3,(H,21,22)
InChIKeyITFTUMMWERNOBB-UHFFFAOYSA-N
XLogP2.89
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916365
4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid
CID 28916267
4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010091
3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 78762464
3-(3-aminopropylsulfanyl)-5-(ethylsulfanylmethyl)-1,2,4-triazol-4-amine
CID 28915819
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 113431641
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
ethane;4-octoxybenzoic acid
CID 144740890
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977
3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010084

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid (CID 28916363) is 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid is CCCSCc1nnc(SCCCOc2ccc(C(=O)O)cc2)n1N.
What is the InChIKey of 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid?
The InChIKey is ITFTUMMWERNOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-2-9-24-11-14-18-19-16(20(14)17)25-10-3-8-23-13-6-4-12(5-7-13)15(21)22/h4-7H,2-3,8-11,17H2,1H3,(H,21,22).
What are the key properties of 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid?
4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid has a molecular weight of 382.51 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid is sourced from PubChem (CID 28916363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).